COMPND HMDB0030551 HETATM 1 O1 UNL 1 3.990 0.879 2.186 1.00 0.00 O HETATM 2 C1 UNL 1 4.026 0.911 0.928 1.00 0.00 C HETATM 3 O2 UNL 1 3.762 -0.289 0.292 1.00 0.00 O HETATM 4 C2 UNL 1 3.465 -1.516 0.941 1.00 0.00 C HETATM 5 C3 UNL 1 4.556 -2.538 0.690 1.00 0.00 C HETATM 6 C4 UNL 1 4.247 -3.756 1.462 1.00 0.00 C HETATM 7 C5 UNL 1 5.105 -4.439 2.260 1.00 0.00 C HETATM 8 O3 UNL 1 6.410 -4.056 2.457 1.00 0.00 O HETATM 9 C6 UNL 1 4.682 -5.590 2.930 1.00 0.00 C HETATM 10 C7 UNL 1 3.398 -6.049 2.793 1.00 0.00 C HETATM 11 O4 UNL 1 2.969 -7.178 3.444 1.00 0.00 O HETATM 12 C8 UNL 1 2.520 -5.345 1.972 1.00 0.00 C HETATM 13 C9 UNL 1 2.931 -4.219 1.317 1.00 0.00 C HETATM 14 O5 UNL 1 2.156 -3.436 0.477 1.00 0.00 O HETATM 15 C10 UNL 1 2.096 -2.019 0.593 1.00 0.00 C HETATM 16 C11 UNL 1 1.563 -1.398 -0.642 1.00 0.00 C HETATM 17 C12 UNL 1 2.163 -1.741 -1.824 1.00 0.00 C HETATM 18 C13 UNL 1 2.130 -1.002 -3.003 1.00 0.00 C HETATM 19 O6 UNL 1 3.231 -1.138 -3.829 1.00 0.00 O HETATM 20 C14 UNL 1 1.114 -0.160 -3.416 1.00 0.00 C HETATM 21 O7 UNL 1 1.290 0.451 -4.495 1.00 0.00 O HETATM 22 C15 UNL 1 -0.101 0.095 -2.766 1.00 0.00 C HETATM 23 C16 UNL 1 -1.064 0.561 -3.632 1.00 0.00 C HETATM 24 O8 UNL 1 -0.735 0.743 -4.969 1.00 0.00 O HETATM 25 C17 UNL 1 -2.310 0.820 -3.107 1.00 0.00 C HETATM 26 O9 UNL 1 -3.322 1.289 -3.919 1.00 0.00 O HETATM 27 C18 UNL 1 -2.633 0.635 -1.765 1.00 0.00 C HETATM 28 C19 UNL 1 -1.659 0.168 -0.907 1.00 0.00 C HETATM 29 C20 UNL 1 -1.878 -0.084 0.516 1.00 0.00 C HETATM 30 O10 UNL 1 -1.482 -1.412 0.913 1.00 0.00 O HETATM 31 C21 UNL 1 -2.174 -2.445 0.300 1.00 0.00 C HETATM 32 C22 UNL 1 -1.598 -3.638 -0.101 1.00 0.00 C HETATM 33 C23 UNL 1 -2.309 -4.653 -0.709 1.00 0.00 C HETATM 34 O11 UNL 1 -1.704 -5.836 -1.100 1.00 0.00 O HETATM 35 C24 UNL 1 -3.655 -4.497 -0.941 1.00 0.00 C HETATM 36 C25 UNL 1 -4.248 -3.316 -0.549 1.00 0.00 C HETATM 37 O12 UNL 1 -5.613 -3.176 -0.791 1.00 0.00 O HETATM 38 C26 UNL 1 -3.527 -2.312 0.058 1.00 0.00 C HETATM 39 C27 UNL 1 -4.213 -1.081 0.460 1.00 0.00 C HETATM 40 C28 UNL 1 -3.322 -0.004 0.961 1.00 0.00 C HETATM 41 O13 UNL 1 -3.883 1.286 0.855 1.00 0.00 O HETATM 42 C29 UNL 1 -4.244 2.093 1.892 1.00 0.00 C HETATM 43 O14 UNL 1 -4.065 1.667 3.062 1.00 0.00 O HETATM 44 C30 UNL 1 -4.828 3.427 1.668 1.00 0.00 C HETATM 45 C31 UNL 1 -5.030 3.913 0.392 1.00 0.00 C HETATM 46 C32 UNL 1 -5.581 5.154 0.176 1.00 0.00 C HETATM 47 O15 UNL 1 -5.797 5.672 -1.099 1.00 0.00 O HETATM 48 C33 UNL 1 -5.937 5.924 1.242 1.00 0.00 C HETATM 49 O16 UNL 1 -6.500 7.190 1.051 1.00 0.00 O HETATM 50 C34 UNL 1 -5.748 5.465 2.527 1.00 0.00 C HETATM 51 O17 UNL 1 -6.124 6.277 3.601 1.00 0.00 O HETATM 52 C35 UNL 1 -5.196 4.223 2.720 1.00 0.00 C HETATM 53 C36 UNL 1 -0.396 -0.094 -1.437 1.00 0.00 C HETATM 54 C37 UNL 1 0.497 -0.535 -0.475 1.00 0.00 C HETATM 55 C38 UNL 1 4.327 2.136 0.195 1.00 0.00 C HETATM 56 C39 UNL 1 4.366 2.219 -1.169 1.00 0.00 C HETATM 57 C40 UNL 1 4.667 3.417 -1.802 1.00 0.00 C HETATM 58 O18 UNL 1 4.700 3.474 -3.185 1.00 0.00 O HETATM 59 C41 UNL 1 4.934 4.555 -1.070 1.00 0.00 C HETATM 60 O19 UNL 1 5.238 5.766 -1.728 1.00 0.00 O HETATM 61 C42 UNL 1 4.896 4.480 0.298 1.00 0.00 C HETATM 62 O20 UNL 1 5.168 5.638 1.033 1.00 0.00 O HETATM 63 C43 UNL 1 4.594 3.276 0.912 1.00 0.00 C HETATM 64 H1 UNL 1 3.485 -1.303 2.025 1.00 0.00 H HETATM 65 H2 UNL 1 5.489 -2.096 1.087 1.00 0.00 H HETATM 66 H3 UNL 1 4.638 -2.799 -0.385 1.00 0.00 H HETATM 67 H4 UNL 1 6.804 -3.251 2.020 1.00 0.00 H HETATM 68 H5 UNL 1 5.377 -6.133 3.568 1.00 0.00 H HETATM 69 H6 UNL 1 3.017 -8.115 3.085 1.00 0.00 H HETATM 70 H7 UNL 1 1.500 -5.691 1.849 1.00 0.00 H HETATM 71 H8 UNL 1 1.407 -1.798 1.433 1.00 0.00 H HETATM 72 H9 UNL 1 2.729 -2.682 -1.856 1.00 0.00 H HETATM 73 H10 UNL 1 3.998 -1.739 -3.575 1.00 0.00 H HETATM 74 H11 UNL 1 -1.338 1.071 -5.686 1.00 0.00 H HETATM 75 H12 UNL 1 -3.141 1.441 -4.895 1.00 0.00 H HETATM 76 H13 UNL 1 -3.595 0.843 -1.373 1.00 0.00 H HETATM 77 H14 UNL 1 -1.383 0.684 1.176 1.00 0.00 H HETATM 78 H15 UNL 1 -0.543 -3.791 0.066 1.00 0.00 H HETATM 79 H16 UNL 1 -1.683 -6.594 -0.416 1.00 0.00 H HETATM 80 H17 UNL 1 -4.251 -5.258 -1.411 1.00 0.00 H HETATM 81 H18 UNL 1 -6.164 -2.384 -0.561 1.00 0.00 H HETATM 82 H19 UNL 1 -4.918 -0.790 -0.350 1.00 0.00 H HETATM 83 H20 UNL 1 -4.918 -1.398 1.297 1.00 0.00 H HETATM 84 H21 UNL 1 -3.254 -0.171 2.090 1.00 0.00 H HETATM 85 H22 UNL 1 -4.743 3.293 -0.435 1.00 0.00 H HETATM 86 H23 UNL 1 -5.535 5.106 -1.886 1.00 0.00 H HETATM 87 H24 UNL 1 -6.776 7.784 1.800 1.00 0.00 H HETATM 88 H25 UNL 1 -6.014 6.004 4.555 1.00 0.00 H HETATM 89 H26 UNL 1 -5.048 3.865 3.717 1.00 0.00 H HETATM 90 H27 UNL 1 0.305 -0.127 0.507 1.00 0.00 H HETATM 91 H28 UNL 1 4.155 1.320 -1.733 1.00 0.00 H HETATM 92 H29 UNL 1 4.918 4.344 -3.651 1.00 0.00 H HETATM 93 H30 UNL 1 5.433 6.598 -1.224 1.00 0.00 H HETATM 94 H31 UNL 1 5.161 5.664 2.024 1.00 0.00 H HETATM 95 H32 UNL 1 4.572 3.252 1.994 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 55 CONECT 3 4 CONECT 4 5 15 64 CONECT 5 6 65 66 CONECT 6 7 7 13 CONECT 7 8 9 CONECT 8 67 CONECT 9 10 10 68 CONECT 10 11 12 CONECT 11 69 CONECT 12 13 13 70 CONECT 13 14 CONECT 14 15 CONECT 15 16 71 CONECT 16 17 54 54 CONECT 17 18 18 72 CONECT 18 19 20 CONECT 19 73 CONECT 20 21 21 22 CONECT 22 23 23 53 CONECT 23 24 25 CONECT 24 74 CONECT 25 26 27 27 CONECT 26 75 CONECT 27 28 76 CONECT 28 29 53 53 CONECT 29 30 40 77 CONECT 30 31 CONECT 31 32 32 38 CONECT 32 33 78 CONECT 33 34 35 35 CONECT 34 79 CONECT 35 36 80 CONECT 36 37 38 38 CONECT 37 81 CONECT 38 39 CONECT 39 40 82 83 CONECT 40 41 84 CONECT 41 42 CONECT 42 43 43 44 CONECT 44 45 45 52 CONECT 45 46 85 CONECT 46 47 48 48 CONECT 47 86 CONECT 48 49 50 CONECT 49 87 CONECT 50 51 52 52 CONECT 51 88 CONECT 52 89 CONECT 53 54 CONECT 54 90 CONECT 55 56 56 63 CONECT 56 57 91 CONECT 57 58 59 59 CONECT 58 92 CONECT 59 60 61 CONECT 60 93 CONECT 61 62 63 63 CONECT 62 94 CONECT 63 95 END